Screening of cyclic amines and ionic liquids and their mixtures for carbon capture: solubility, kinetics, calorimetry and computational modeling studies

捕获二氧化碳（CO2）已被确定为加拿大减少温室气体排放的关键措施之一。这在加拿大西部尤其重要，否则京都议定书的影响可能会很严重。经济地去除二氧化碳对加拿大煤炭和油砂储量的可持续发展也至关重要。全世界都对寻找用于提高石油采收率的二氧化碳的新来源感兴趣。使用当今的技术，即使二氧化碳可以作为副产品出售（提高石油采收率），二氧化碳的捕获也只有在油价高的时候才具有经济吸引力。 本研究的主要目的是筛选新的有前途的环状多胺、离子液体和氨基酸。将测试这些溶剂的CO2吸收能力、吸收速率和再生热。所选溶剂应优于目前用于天然气、石化和发电工业的溶剂。 同时，一个全面的计算研究将有助于筛选过程中的新胺和离子液体。它也将确认胺-CO2反应中最有利的机制，并将允许更好地理解CO2在离子液体中吸收的性质。在新设计的流动量热计中对胺的再生热的新测量将揭示离子液体中CO2吸收的性质。 本研究提案的长期目标是，基于实验工作中获得的趋势，研究新的“虚拟”胺和离子液体，它们能够吸收更多的CO2，速度更快，再生热更低，这是目前工业上可用的。

Capturing carbon dioxide (CO2) has been identified as one of the key measures for the mitigation of greenhouse gases emissions in Canada. This is especially important in Western Canada where the impacts of Kyoto protocol could otherwise be severe. The economical removal of carbon dioxide is also vital to the sustainable development of Canada's coal and oil sand reserves. There is a worldwide interest in finding new sources of carbon dioxide for enhanced oil recovery. Using present day technology, even when CO2 can be sold as a by-product (enhanced oil recovery), the capture of carbon dioxide is economically attractive only when the oil price is high. The proposed research study has as main objective to screen new promising cyclic polyamines, ionic liquids and amino acids. These solvents will be tested in terms of their capacity for CO2 absorption, rate of absorption and heat of regeneration. The selected solvents should be better than those presently used in the gas, petrochemical and power generation industries. In parallel, a comprehensive computational study will help the screening process for the new amines and ionic liquids. It will also confirm the most favorable mechanisms in the amine-CO2 reactions, and will allow for a better understanding of the nature of the absorption of CO2 in ionic liquids. New measurements of the heat of regeneration of amines in the newly designed flow calorimeter will shed some lights on the nature of the absorption of the CO2 in ionic liquids. The longer term objective of this research proposal is, based on the tends obtained in experimental work, study new "virtual" amines and ionic liquids capable of absorbing more CO2, faster and with a lower heat of regeneration that what is presently available in industry.